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CAS 104504-43-0 BOC-BPA-OH molecular structure lightbox
CAS RN: 104504-43-0

BOC-BPA-OH

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250302 1g In stock Shanghai Inquiry
Batchno.20250328 5g Out of stock 30 business days Inquiry
  • Product code: SSC-006312
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104504-43-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

104504-43-0 / (2S)-3-(4-benzoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Boc-L-4-Benzoylphenylalanine | (2S)-3-(4-benzoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid | SCHEMBL9005835

Standard CAS: 104504-43-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104504-43-0
Multi CAS
Yes
Molecular Formula
C21H23NO5
Molecular Weight
369.400000
Exact Mass
369.157623
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKey
HIQJNYPOWPXYIC-KRWDZBQOSA-N
Synonyms
Boc-L-4-Benzoylphenylalanine (2S)-3-(4-benzoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid SCHEMBL9005835 3-(4-benzoylphenyl)-2-(tert-butoxycarbonylamino)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.81
TPSA
92.7

LogP / Solubility

WLOGP
3.44
MLOGP
3.05
XLogP3
3.2
Consensus LogP
3.23
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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